Screening method of ecdysone analogue and lead compound

A screening method and ecdysone technology, which can be used in drug reference, chemical property prediction, molecular design, etc., can solve the problems of heavy workload, blindness and high cost.

Inactive Publication Date: 2018-06-29
CHINA AGRI UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] The conventional method of drug screening is random screening, that is, a large number of compounds are screened according to pharmacological models. This method has a large workload, takes a long time, is expensive, and is relatively blind

Method used

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  • Screening method of ecdysone analogue and lead compound
  • Screening method of ecdysone analogue and lead compound
  • Screening method of ecdysone analogue and lead compound

Examples

Experimental program
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Effect test

Embodiment 1

[0104] 1) Obtain the three-dimensional structures of six EcR / USP dimers and ligand co-crystals from the Protein Data Bank, namely: Lepidoptera EcR / USP dimer and periodinone (PonA) (PDB: 1R1K) and bishydrazide BYI06830 (PDB: 1R20); Homoptera Bemisia tabaci EcR / USP dimer and PonA (PDB: 1Z5X); Coleoptera EcR / USP dimer and PonA (PDB:2NXX); Lepidoptera EcR / USP dimer and 20-hydroxyecdysone (20E)(PDB:2R40); Lepidoptera EcR / USP dimer and bishydrazides BYI08346 (PDB: 3IXP). Using the Align / Superpose module in MOE2014.08, compare and analyze the position of the ligand binding cavity of the six crystal complexes, and determine the active pocket ( figure 1 ).

[0105] 2) The Ligand interaction module in the software MOE2014.08 was used to analyze the interaction between ligands and receptors in the six crystal complexes, and the common pharmacodynamic characteristics of natural ecdysone and bishydrazide compounds were extracted. There are Thr343, Asn504, Ile339, and Trp526 in the bindi...

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Abstract

The present invention provides a screening method of an ecdysone analogue. The method comprises the steps of: 1) determining an active pocket; S2) screening SPECS library according to a receptor-ligand pharmacophore model and a ligand pharmacophore model, and establishing a database 1; S3) performing clustering and drug-likeness analysis of compounds in the database 1, and establishing a database2; S4) performing docking of compounds in the database 2 and the receptor to establish a database 3, screening the receptor binding activity of the compounds in the database 3, and obtaining virtual screening compounds; S5) screening binding activity of the compounds and the receptor in the database 2, and obtaining virtual screening compounds; S6) performing determination of ecdyson receptor binding activity of the virtual screening compounds, and obtaining a hit lead compound; and S7) performing similarity retrieval of the hit lead compound. The virtual screening method can reduce the numberof the experiment screening compounds, can shorten the research and development period and can reduce the economic cost.

Description

technical field [0001] The invention belongs to the technical field of medicines, and in particular relates to a screening method for ecdysone analogues and a lead compound. Background technique [0002] Ecdysteroid receptor is a dynamic complex composed of Ecdysteroid Receptor (EcR) and ultraspiracle (USP). These two proteins are members of the nuclear receptor super-family. The ecdysone receptor EcR / USP exists only in insects. It can specifically combine with ecdysone and ecdysone analogs to form a complex, and then bind to the promoter element of the target gene to regulate insect molt. This regulatory process affects the normal growth, development and reproduction of insects, so the ecdysone receptor is an important target of pesticides, and ecdysone analogs can be used as potential drugs for pest control. [0003] At present, there are more than 500 steroidal ecdysone analogues extracted from natural animal sources or plant sources, but due to the complex structure, h...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16H70/40
CPCG16C20/30G16C20/50
Inventor 张莉胡雪萍胡松董雅雯王家哲
Owner CHINA AGRI UNIV
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